1 ////////////////////////////////////////////////////////////////////////////////
2 //
3 // Copyright (c) 2008 The Regents of the University of California
4 //
5 // This file is part of Qbox
6 //
7 // Qbox is distributed under the terms of the GNU General Public License
8 // as published by the Free Software Foundation, either version 2 of
9 // the License, or (at your option) any later version.
10 // See the file COPYING in the root directory of this distribution
11 // or <http://www.gnu.org/licenses/>.
12 //
13 ////////////////////////////////////////////////////////////////////////////////
14 //
15 // BLYPFunctional.h
16 //
17 ////////////////////////////////////////////////////////////////////////////////
18 #ifndef BLYPFUNCTIONAL_H
19 #define BLYPFUNCTIONAL_H
20 
21 #include "XCFunctional.h"
22 #include <vector>
23 
24 class BLYPFunctional : public XCFunctional
25 {
26   BLYPFunctional();
27 
28   std::vector<double> _exc, _exc_up, _exc_dn;
29   std::vector<double> _vxc1, _vxc1_up, _vxc1_dn,
30                  _vxc2, _vxc2_upup, _vxc2_updn, _vxc2_dnup, _vxc2_dndn;
31   std::vector<double> _grad_rho[3], _grad_rho_up[3], _grad_rho_dn[3];
32 
33   public:
34 
35   BLYPFunctional(const std::vector<std::vector<double> > &rhoe);
36 
37   static void exb88(double rho, double grad,
38     double *ex, double *vx1, double *vx2);
39   static void eclyp(double rho, double grad,
40     double *ec, double *vc1, double *vc2);
41 
42   static void exb88_sp(double rho_up, double rho_dn,
43     double grad_up2, double grad_dn2, double grad_up_grad_dn,
44     double *ex_up, double *ex_dn, double *vx1_up, double *vx1_dn,
45     double *vx2_upup, double *vx2_dndn, double *vx2_updn, double *vx2_dnup);
46   static void eclyp_sp(double rho_up, double rho_dn,
47     double grad_up2, double grad_dn2, double grad_up_grad_dn,
48     double *ec_up, double *ec_dn, double *vc1_up, double *vc1_dn,
49     double *vc2_upup, double *vc2_dndn, double *vc2_updn, double *vc2_dnup);
50 
isGGA()51   bool isGGA() const { return true; };
name()52   std::string name() const { return "BLYP"; };
53   void setxc(void);
54 };
55 #endif
56